1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one

C16H14BrFO2 — CID 51032694

IUPAC1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)C(O)c1cc(F)ccc1Br
InChIInChI=1S/C16H14BrFO2/c17-14-8-7-12(18)10-13(14)16(20)15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,16,20H,6,9H2
InChIKeyDOPUULIJHLUWCL-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.82
Rot. Bonds5

About 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one

1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one (PubChem CID 51032694) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one
PubChem CID51032694
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)C(O)c1cc(F)ccc1Br
InChIInChI=1S/C16H14BrFO2/c17-14-8-7-12(18)10-13(14)16(20)15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,16,20H,6,9H2
InChIKeyDOPUULIJHLUWCL-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 171261843
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
3-(2-bromo-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170825035
4-(2-bromo-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878755
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847
N-[1-(2,5-difluorophenyl)ethyl]-3-phenylpropanamide
CID 46591216
1-(4-bromo-3-fluorophenyl)-3-phenylpropan-1-one
CID 24725587
2-(2-bromo-5-fluorophenyl)-2-sulfanylacetic acid
CID 122206817
2-amino-1-(2-bromo-5-fluorophenyl)ethanol
CID 83714678
4-bromo-1-phenylpentan-3-one
CID 121216753
2-hydroxy-1,5-diphenylpentan-3-one
CID 14469744
1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 62607777

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one (CID 51032694) is 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one is O=C(CCc1ccccc1)C(O)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one?
The InChIKey is DOPUULIJHLUWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c17-14-8-7-12(18)10-13(14)16(20)15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,16,20H,6,9H2.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one?
1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one has a molecular weight of 337.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-1-hydroxy-4-phenylbutan-2-one is sourced from PubChem (CID 51032694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).